httk.atomistic.models.crystalpattern.fundamental
================================================

.. py:module:: httk.atomistic.models.crystalpattern.fundamental

.. autoapi-nested-parse::

   The standard-setting dummy-species fundamental-domain value.



Classes
-------

.. autoapisummary::

   httk.atomistic.models.crystalpattern.fundamental.FundamentalDomainPattern
   httk.atomistic.models.crystalpattern.fundamental.ASUPattern


Module Contents
---------------

.. py:class:: FundamentalDomainPattern(cell, spacegroup, wyckoff_sites, species = None, coordinate_precision = None)

   Bases: :py:obj:`httk.atomistic.models.crystalpattern.backend.CrystalPatternBackend`


   Store a standard-setting fundamental domain with dummy species labels.

   ``FundamentalDomainPattern`` is the fundamental-domain member of the ``CrystalPattern``
   family, the anonymous-species, exact-geometry cell of the material-information matrix:

   ======================  ==============  ==============
   Geometrical info        Anonymous       Assigned
   ======================  ==============  ==============
   Wyckoff positions only  Protopattern    Protostructure
   Geometrical class       Prototype       Structuretype
   Exact geometry          CrystalPattern  Structure
   ======================  ==============  ==============

   :param cell: The standard-setting cell geometry.
   :param spacegroup: The standard-setting space group.
   :param wyckoff_sites: The symmetry-distinct site definitions.
   :param species: The distinct dummy species definitions.
   :param coordinate_precision: The precision recorded for the reduced coordinates.


   .. py:attribute:: kind
      :type:  ClassVar[str]
      :value: 'asu'



   .. py:property:: cell
      :type: httk.atomistic.models.cell.cell.Cell


      Return the standard-setting cell.


   .. py:property:: spacegroup
      :type: httk.atomistic.symmetry.spacegroup.Spacegroup


      Return the standard-setting space group.


   .. py:property:: wyckoff_sites
      :type: tuple[httk.atomistic.models.structure.asu.WyckoffSite, Ellipsis]


      Return the symmetry-distinct site definitions.


   .. py:property:: species
      :type: tuple[httk.atomistic.models.species.species.Species, Ellipsis]


      Return the distinct dummy species.


   .. py:property:: coordinate_precision

      Return the reduced-coordinate precision.


   .. py:property:: basis_precision

      Return the cell-basis precision.


   .. py:property:: sites
      :type: httk.atomistic.models.sites.sites.Sites


      Return the expanded standard-setting sites.


   .. py:property:: species_at_sites
      :type: tuple[str, Ellipsis]


      Return dummy species names in expanded site order.


   .. py:property:: periodicity
      :type: tuple[bool, bool, bool]


      Return the periodic directions.


   .. py:property:: nperiodic_dimensions
      :type: int


      Return the number of periodic directions.


   .. py:property:: nsites
      :type: int


      Return the number of expanded sites.


   .. py:method:: cartesian_sites()

      Return the exact Cartesian expanded site positions.



   .. py:method:: multiplicities()

      Return the standard-setting multiplicity for each Wyckoff site.



   .. py:property:: nsites_conventional
      :type: int


      Return the number of sites in the conventional cell.


   .. py:property:: prototype
      :type: Self


      Return this prototype value.


   .. py:property:: protopattern
      :type: httk.atomistic.models.protopattern.protopattern.Protopattern


      Return the anonymous protopattern this fundamental domain folds to.

      The pattern keeps this domain's occupied Wyckoff letters and their dummy-species
      class partition; the exact geometry is discarded. The pattern's constructor
      re-canonicalizes the class labels by the pinned group-ordering rule.

      :return: The folded :class:`~httk.atomistic.models.protopattern.protopattern.Protopattern`.


.. py:class:: ASUPattern(cell, spacegroup, wyckoff_sites, species = None, coordinate_precision = None)

   Bases: :py:obj:`FundamentalDomainPattern`


   Assert that a fundamental-domain pattern is a true asymmetric unit.

   Mirror :class:`~httk.atomistic.models.structure.asu.ASUStructure`: mark a
   :class:`FundamentalDomainPattern` whose Wyckoff sites are known to span a real
   asymmetric unit rather than merely a fundamental domain. The family exposes no
   ``site_coordinate_span`` hook, so this marker adds no state and inherits the
   fundamental-domain equality and representation.